PA(10:0/14:1(11Z))
Mrv1652307071619232D
37 36 0 0 1 0 999 V2000
-0.1691 0.3607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8792 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5896 0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2414 -0.3495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5796 -0.3495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5412 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2514 0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0098 0.3436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2620 0.6480 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.9003 0.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2620 1.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2996 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2996 1.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0138 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7279 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4420 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1562 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8703 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5844 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2986 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0127 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7268 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3236 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3236 -1.5406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0377 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7518 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4660 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1801 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8942 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6083 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3225 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0366 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7507 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4648 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2898 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0040 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7181 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 1 0 0 0 0
1 4 1 1 0 0 0
2 3 1 0 0 0 0
3 12 1 0 0 0 0
6 1 1 0 0 0 0
7 6 1 0 0 0 0
9 8 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 7 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
23 5 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0045230
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCCCC\C=C/CC
> <INCHI_IDENTIFIER>
InChI=1S/C27H51O8P/c1-3-5-7-9-11-12-13-14-16-18-20-22-27(29)35-25(24-34-36(30,31)32)23-33-26(28)21-19-17-15-10-8-6-4-2/h5,7,25H,3-4,6,8-24H2,1-2H3,(H2,30,31,32)/b7-5-/t25-/m1/s1
> <INCHI_KEY>
DRWORMXLQZVYAW-YUHIZENFSA-N
> <FORMULA>
C27H51O8P
> <MOLECULAR_WEIGHT>
534.671
> <EXACT_MASS>
534.3321556
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
87
> <JCHEM_AVERAGE_POLARIZABILITY>
62.60966883798585
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-3-(decanoyloxy)-2-[(11Z)-tetradec-11-enoyloxy]propoxy]phosphonic acid
> <ALOGPS_LOGP>
6.43
> <JCHEM_LOGP>
7.9610567739999984
> <ALOGPS_LOGS>
-6.02
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.343234649149876
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3174060830586427
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159310865148
> <JCHEM_POLAR_SURFACE_AREA>
119.35999999999999
> <JCHEM_REFRACTIVITY>
142.88039999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
27
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.12e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(decanoyloxy)-2-[(11Z)-tetradec-11-enoyloxy]propoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
$$$$